Crystallography Open Database

Information card for entry 4107720

Preview

Structure parameters

Formula	C35 H35 Cl O6 S
Calculated formula	C35 H35 Cl O6 S
SMILES	ClC(=C(\C(=C(/C(=C(\C=C\S(=O)(=O)c1ccc(cc1)C)/C(=O)OC)/C(=O)OC)c1ccccc1)c1ccccc1)/CC)/CC
Title of publication	Selective Linear Triene Formation from Different Alkynes using Zr/Cu system
Authors of publication	Ken-ichiro Kanno; Eri Igarashi; Lishan Zhou; Kiyohiko Nakajima; Tamotsu Takahashi
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	5624 - 5625
a	8.462 ± 0.003 Å
b	20.401 ± 0.005 Å
c	19.553 ± 0.008 Å
α	90°
β	92.919 ± 0.014°
γ	90°
Cell volume	3371 ± 2 Å³
Cell temperature	298.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for all reflections included in the refinement	0.0621
Goodness-of-fit parameter for all reflections included in the refinement	0.997
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4107720.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4107720.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107720.cif
55869	2012-05-07	cif/ Adding structures of 4107720 via cif-deposit CGI script.	4107720.cif